Enter the name of the KIM Model you wish to perform calculations for: Enter the name of the species you wish to simulate: Enter the lattice type of the crystal ('bcc', 'diamond', 'fcc', 'hcp', or 'sc'): Enter the lattice constant 'a' in meters: If the lattice type is hcp, enter the lattice constant 'c' in meters (if you are not using hcp as the lattice, simply put any value here, as it will be ignored): Parameters Input: K Pair_Morse_Shifted_GirifalcoWeizer_MedCutoff_K__MO_202712315930_001 bcc [5.22235118598] Cell Size Min: 5 Cell Size Max: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Calculating Size 5 ... Step Time Energy fmax MDMin: 0 22:50:15 -229.435407 0.1419 MDMin: 1 22:50:16 -229.438264 0.1389 MDMin: 2 22:50:16 -229.446401 0.1302 MDMin: 3 22:50:17 -229.458611 0.1165 MDMin: 4 22:50:17 -229.473204 0.0990 MDMin: 5 22:50:17 -229.488424 0.0796 MDMin: 6 22:50:18 -229.502879 0.0601 MDMin: 7 22:50:18 -229.515830 0.0430 MDMin: 8 22:50:18 -229.527095 0.0326 MDMin: 9 22:50:19 -229.536776 0.0259 MDMin: 10 22:50:19 -229.544961 0.0215 MDMin: 11 22:50:19 -229.551733 0.0172 MDMin: 12 22:50:20 -229.557157 0.0135 MDMin: 13 22:50:20 -229.561322 0.0107 MDMin: 14 22:50:20 -229.564334 0.0086 MDMin: 15 22:50:20 -229.566329 0.0070 MDMin: 16 22:50:21 -229.567444 0.0067 MDMin: 17 22:50:21 -229.567375 0.0093 MDMin: 18 22:50:21 -229.567410 0.0092 MDMin: 19 22:50:22 -229.567509 0.0090 MDMin: 20 22:50:22 -229.567648 0.0086 MDMin: 21 22:50:22 -229.567793 0.0081 MDMin: 22 22:50:23 -229.567913 0.0076 MDMin: 23 22:50:23 -229.567990 0.0071 MDMin: 24 22:50:23 -229.568031 0.0068 MDMin: 25 22:50:24 -229.568060 0.0066 MDMin: 26 22:50:24 -229.568089 0.0066 MDMin: 27 22:50:24 -229.568118 0.0066 MDMin: 28 22:50:24 -229.568145 0.0066 MDMin: 29 22:50:25 -229.568171 0.0066 MDMin: 30 22:50:25 -229.568197 0.0066 MDMin: 31 22:50:25 -229.568222 0.0065 MDMin: 32 22:50:26 -229.568244 0.0065 MDMin: 33 22:50:26 -229.568266 0.0065 MDMin: 34 22:50:26 -229.568287 0.0064 MDMin: 35 22:50:27 -229.568306 0.0063 MDMin: 36 22:50:27 -229.568323 0.0063 MDMin: 37 22:50:27 -229.568339 0.0062 MDMin: 38 22:50:28 -229.568353 0.0062 MDMin: 39 22:50:28 -229.568366 0.0061 MDMin: 40 22:50:28 -229.568378 0.0060 MDMin: 41 22:50:29 -229.568389 0.0060 MDMin: 42 22:50:29 -229.568399 0.0059 MDMin: 43 22:50:29 -229.568408 0.0058 MDMin: 44 22:50:30 -229.568416 0.0057 MDMin: 45 22:50:30 -229.568424 0.0056 MDMin: 46 22:50:30 -229.568431 0.0054 MDMin: 47 22:50:31 -229.568437 0.0054 MDMin: 48 22:50:31 -229.568442 0.0049 MDMin: 49 22:50:32 -229.568446 0.0054 MDMin: 50 22:50:32 -229.568448 0.0049 MDMin: 51 22:50:32 -229.568450 0.0049 MDMin: 52 22:50:33 -229.568451 0.0048 MDMin: 53 22:50:33 -229.568453 0.0048 MDMin: 54 22:50:33 -229.568455 0.0047 MDMin: 55 22:50:33 -229.568456 0.0046 MDMin: 56 22:50:34 -229.568458 0.0045 MDMin: 57 22:50:34 -229.568460 0.0045 MDMin: 58 22:50:34 -229.568461 0.0044 MDMin: 59 22:50:35 -229.568463 0.0042 MDMin: 60 22:50:35 -229.568465 0.0041 MDMin: 61 22:50:35 -229.568467 0.0040 MDMin: 62 22:50:35 -229.568469 0.0039 MDMin: 63 22:50:36 -229.568471 0.0037 MDMin: 64 22:50:36 -229.568472 0.0036 MDMin: 65 22:50:36 -229.568474 0.0034 MDMin: 66 22:50:37 -229.568476 0.0032 MDMin: 67 22:50:37 -229.568478 0.0032 MDMin: 68 22:50:37 -229.568480 0.0031 MDMin: 69 22:50:38 -229.568481 0.0031 MDMin: 70 22:50:38 -229.568482 0.0030 MDMin: 71 22:50:38 -229.568483 0.0030 MDMin: 72 22:50:38 -229.568485 0.0029 MDMin: 73 22:50:39 -229.568485 0.0029 MDMin: 74 22:50:39 -229.568486 0.0029 MDMin: 75 22:50:39 -229.568487 0.0029 MDMin: 76 22:50:40 -229.568487 0.0029 MDMin: 77 22:50:40 -229.568488 0.0028 MDMin: 78 22:50:40 -229.568488 0.0029 MDMin: 79 22:50:41 -229.568489 0.0028 MDMin: 80 22:50:41 -229.568490 0.0028 MDMin: 81 22:50:41 -229.568490 0.0028 MDMin: 82 22:50:41 -229.568491 0.0028 MDMin: 83 22:50:42 -229.568491 0.0027 MDMin: 84 22:50:42 -229.568492 0.0027 MDMin: 85 22:50:42 -229.568493 0.0027 MDMin: 86 22:50:42 -229.568494 0.0027 MDMin: 87 22:50:43 -229.568494 0.0026 MDMin: 88 22:50:43 -229.568495 0.0026 MDMin: 89 22:50:43 -229.568496 0.0026 MDMin: 90 22:50:44 -229.568496 0.0025 MDMin: 91 22:50:44 -229.568497 0.0025 MDMin: 92 22:50:44 -229.568497 0.0024 MDMin: 93 22:50:44 -229.568498 0.0024 MDMin: 94 22:50:45 -229.568498 0.0023 MDMin: 95 22:50:45 -229.568498 0.0025 MDMin: 96 22:50:45 -229.568497 0.0025 MDMin: 97 22:50:46 -229.568499 0.0026 MDMin: 98 22:50:46 -229.568500 0.0026 MDMin: 99 22:50:46 -229.568501 0.0027 MDMin: 100 22:50:46 -229.568501 0.0027 MDMin: 101 22:50:47 -229.568501 0.0027 MDMin: 102 22:50:47 -229.568501 0.0028 MDMin: 103 22:50:47 -229.568501 0.0028 MDMin: 104 22:50:47 -229.568502 0.0029 MDMin: 105 22:50:48 -229.568502 0.0029 MDMin: 106 22:50:48 -229.568502 0.0030 MDMin: 107 22:50:48 -229.568502 0.0030 MDMin: 108 22:50:48 -229.568503 0.0031 MDMin: 109 22:50:49 -229.568503 0.0031 MDMin: 110 22:50:49 -229.568503 0.0031 MDMin: 111 22:50:49 -229.568503 0.0032 MDMin: 112 22:50:49 -229.568504 0.0032 MDMin: 113 22:50:50 -229.568504 0.0032 MDMin: 114 22:50:50 -229.568504 0.0032 MDMin: 115 22:50:50 -229.568504 0.0032 MDMin: 116 22:50:50 -229.568504 0.0032 MDMin: 117 22:50:51 -229.568505 0.0031 MDMin: 118 22:50:51 -229.568504 0.0031 MDMin: 119 22:50:51 -229.568505 0.0030 MDMin: 120 22:50:51 -229.568505 0.0030 MDMin: 121 22:50:52 -229.568505 0.0030 MDMin: 122 22:50:52 -229.568505 0.0029 MDMin: 123 22:50:52 -229.568505 0.0029 MDMin: 124 22:50:53 -229.568505 0.0028 MDMin: 125 22:50:53 -229.568505 0.0028 MDMin: 126 22:50:53 -229.568505 0.0027 MDMin: 127 22:50:54 -229.568505 0.0026 MDMin: 128 22:50:54 -229.568505 0.0025 MDMin: 129 22:50:54 -229.568505 0.0025 MDMin: 130 22:50:55 -229.568505 0.0024 MDMin: 131 22:50:55 -229.568505 0.0023 MDMin: 132 22:50:55 -229.568505 0.0022 MDMin: 133 22:50:55 -229.568505 0.0021 MDMin: 134 22:50:56 -229.568505 0.0020 MDMin: 135 22:50:56 -229.568505 0.0019 MDMin: 136 22:50:56 -229.568505 0.0018 MDMin: 137 22:50:56 -229.568505 0.0017 MDMin: 138 22:50:57 -229.568505 0.0017 MDMin: 139 22:50:57 -229.568505 0.0017 MDMin: 140 22:50:58 -229.568504 0.0017 MDMin: 141 22:50:58 -229.568504 0.0018 MDMin: 142 22:50:58 -229.568504 0.0018 MDMin: 143 22:50:58 -229.568503 0.0018 MDMin: 144 22:50:59 -229.568504 0.0018 MDMin: 145 22:50:59 -229.568504 0.0018 MDMin: 146 22:50:59 -229.568504 0.0018 MDMin: 147 22:51:00 -229.568504 0.0018 MDMin: 148 22:51:00 -229.568504 0.0018 MDMin: 149 22:51:00 -229.568503 0.0018 MDMin: 150 22:51:01 -229.568503 0.0019 MDMin: 151 22:51:01 -229.568503 0.0019 MDMin: 152 22:51:01 -229.568503 0.0019 MDMin: 153 22:51:01 -229.568503 0.0019 MDMin: 154 22:51:02 -229.568502 0.0019 MDMin: 155 22:51:02 -229.568502 0.0019 MDMin: 156 22:51:02 -229.568502 0.0019 MDMin: 157 22:51:02 -229.568502 0.0019 MDMin: 158 22:51:03 -229.568501 0.0019 MDMin: 159 22:51:03 -229.568501 0.0019 MDMin: 160 22:51:03 -229.568501 0.0019 MDMin: 161 22:51:03 -229.568501 0.0019 MDMin: 162 22:51:04 -229.568500 0.0020 MDMin: 163 22:51:04 -229.568500 0.0021 MDMin: 164 22:51:04 -229.568499 0.0022 MDMin: 165 22:51:04 -229.568499 0.0023 MDMin: 166 22:51:05 -229.568499 0.0024 MDMin: 167 22:51:05 -229.568499 0.0025 MDMin: 168 22:51:05 -229.568498 0.0025 MDMin: 169 22:51:05 -229.568498 0.0026 MDMin: 170 22:51:05 -229.568498 0.0027 MDMin: 171 22:51:06 -229.568498 0.0028 MDMin: 172 22:51:06 -229.568497 0.0028 MDMin: 173 22:51:06 -229.568497 0.0029 MDMin: 174 22:51:06 -229.568497 0.0029 MDMin: 175 22:51:07 -229.568496 0.0030 MDMin: 176 22:51:07 -229.568496 0.0031 MDMin: 177 22:51:07 -229.568496 0.0031 MDMin: 178 22:51:07 -229.568496 0.0032 MDMin: 179 22:51:08 -229.568495 0.0032 MDMin: 180 22:51:08 -229.568495 0.0033 MDMin: 181 22:51:08 -229.568495 0.0033 MDMin: 182 22:51:08 -229.568495 0.0034 MDMin: 183 22:51:08 -229.568494 0.0034 MDMin: 184 22:51:09 -229.568494 0.0035 MDMin: 185 22:51:09 -229.568493 0.0035 MDMin: 186 22:51:09 -229.568493 0.0035 MDMin: 187 22:51:09 -229.568493 0.0036 MDMin: 188 22:51:09 -229.568493 0.0036 MDMin: 189 22:51:10 -229.568492 0.0036 MDMin: 190 22:51:10 -229.568492 0.0036 MDMin: 191 22:51:10 -229.568492 0.0035 MDMin: 192 22:51:11 -229.568491 0.0035 MDMin: 193 22:51:11 -229.568491 0.0035 MDMin: 194 22:51:11 -229.568491 0.0035 MDMin: 195 22:51:12 -229.568491 0.0034 MDMin: 196 22:51:12 -229.568491 0.0034 MDMin: 197 22:51:12 -229.568490 0.0033 MDMin: 198 22:51:12 -229.568490 0.0033 MDMin: 199 22:51:13 -229.568490 0.0033 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 229.568319 Iterations: 15 Function evaluations: 30 Formation Energy: 0.477006325476 Migration Energy: 0.00811758077126 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 22:51:19 -397.593573 0.1414 MDMin: 1 22:51:20 -397.596418 0.1384 MDMin: 2 22:51:20 -397.604520 0.1298 MDMin: 3 22:51:20 -397.616676 0.1161 MDMin: 4 22:51:21 -397.631202 0.0986 MDMin: 5 22:51:21 -397.646354 0.0793 MDMin: 6 22:51:22 -397.660747 0.0596 MDMin: 7 22:51:22 -397.673643 0.0427 MDMin: 8 22:51:23 -397.684836 0.0330 MDMin: 9 22:51:23 -397.694453 0.0256 MDMin: 10 22:51:24 -397.702556 0.0211 MDMin: 11 22:51:24 -397.709246 0.0168 MDMin: 12 22:51:24 -397.714601 0.0131 MDMin: 13 22:51:25 -397.718706 0.0103 MDMin: 14 22:51:26 -397.721706 0.0082 MDMin: 15 22:51:26 -397.723746 0.0069 MDMin: 16 22:51:26 -397.724976 0.0060 MDMin: 17 22:51:27 -397.724976 0.0102 MDMin: 18 22:51:27 -397.725015 0.0100 MDMin: 19 22:51:28 -397.725123 0.0096 MDMin: 20 22:51:28 -397.725274 0.0090 MDMin: 21 22:51:28 -397.725431 0.0082 MDMin: 22 22:51:29 -397.725561 0.0073 MDMin: 23 22:51:29 -397.725647 0.0065 MDMin: 24 22:51:30 -397.725698 0.0060 MDMin: 25 22:51:30 -397.725742 0.0059 MDMin: 26 22:51:31 -397.725783 0.0059 MDMin: 27 22:51:32 -397.725825 0.0059 MDMin: 28 22:51:32 -397.725865 0.0059 MDMin: 29 22:51:33 -397.725905 0.0060 MDMin: 30 22:51:33 -397.725942 0.0060 MDMin: 31 22:51:34 -397.725979 0.0060 MDMin: 32 22:51:34 -397.726012 0.0059 MDMin: 33 22:51:35 -397.726044 0.0059 MDMin: 34 22:51:35 -397.726072 0.0059 MDMin: 35 22:51:35 -397.726098 0.0058 MDMin: 36 22:51:36 -397.726121 0.0058 MDMin: 37 22:51:36 -397.726142 0.0058 MDMin: 38 22:51:37 -397.726160 0.0058 MDMin: 39 22:51:37 -397.726176 0.0057 MDMin: 40 22:51:38 -397.726190 0.0057 MDMin: 41 22:51:38 -397.726201 0.0056 MDMin: 42 22:51:38 -397.726212 0.0056 MDMin: 43 22:51:39 -397.726220 0.0055 MDMin: 44 22:51:40 -397.726227 0.0054 MDMin: 45 22:51:40 -397.726232 0.0053 MDMin: 46 22:51:40 -397.726235 0.0052 MDMin: 47 22:51:41 -397.726227 0.0052 MDMin: 48 22:51:41 -397.726227 0.0050 MDMin: 49 22:51:42 -397.726244 0.0049 MDMin: 50 22:51:42 -397.726245 0.0049 MDMin: 51 22:51:42 -397.726245 0.0049 MDMin: 52 22:51:43 -397.726246 0.0048 MDMin: 53 22:51:43 -397.726247 0.0047 MDMin: 54 22:51:44 -397.726248 0.0047 MDMin: 55 22:51:44 -397.726248 0.0046 MDMin: 56 22:51:44 -397.726249 0.0045 MDMin: 57 22:51:45 -397.726250 0.0045 MDMin: 58 22:51:45 -397.726250 0.0044 MDMin: 59 22:51:46 -397.726251 0.0043 MDMin: 60 22:51:46 -397.726252 0.0042 MDMin: 61 22:51:47 -397.726253 0.0041 MDMin: 62 22:51:47 -397.726253 0.0040 MDMin: 63 22:51:48 -397.726254 0.0038 MDMin: 64 22:51:48 -397.726254 0.0037 MDMin: 65 22:51:49 -397.726255 0.0036 MDMin: 66 22:51:49 -397.726255 0.0035 MDMin: 67 22:51:50 -397.726256 0.0035 MDMin: 68 22:51:50 -397.726256 0.0034 MDMin: 69 22:51:50 -397.726257 0.0035 MDMin: 70 22:51:51 -397.726257 0.0031 MDMin: 71 22:51:51 -397.726258 0.0036 MDMin: 72 22:51:52 -397.726258 0.0031 MDMin: 73 22:51:52 -397.726259 0.0033 MDMin: 74 22:51:53 -397.726259 0.0032 MDMin: 75 22:51:53 -397.726259 0.0032 MDMin: 76 22:51:54 -397.726259 0.0031 MDMin: 77 22:51:54 -397.726259 0.0032 MDMin: 78 22:51:54 -397.726260 0.0031 MDMin: 79 22:51:55 -397.726260 0.0031 MDMin: 80 22:51:55 -397.726260 0.0031 MDMin: 81 22:51:56 -397.726260 0.0030 MDMin: 82 22:51:56 -397.726260 0.0030 MDMin: 83 22:51:56 -397.726261 0.0030 MDMin: 84 22:51:57 -397.726261 0.0029 MDMin: 85 22:51:57 -397.726261 0.0029 MDMin: 86 22:51:58 -397.726261 0.0029 MDMin: 87 22:51:58 -397.726262 0.0028 MDMin: 88 22:51:59 -397.726262 0.0028 MDMin: 89 22:51:59 -397.726262 0.0027 MDMin: 90 22:52:00 -397.726263 0.0027 MDMin: 91 22:52:01 -397.726263 0.0027 MDMin: 92 22:52:01 -397.726263 0.0026 MDMin: 93 22:52:02 -397.726264 0.0025 MDMin: 94 22:52:02 -397.726264 0.0025 MDMin: 95 22:52:03 -397.726264 0.0025 MDMin: 96 22:52:03 -397.726264 0.0026 MDMin: 97 22:52:04 -397.726265 0.0026 MDMin: 98 22:52:04 -397.726265 0.0027 MDMin: 99 22:52:05 -397.726265 0.0028 MDMin: 100 22:52:05 -397.726265 0.0028 MDMin: 101 22:52:06 -397.726265 0.0028 MDMin: 102 22:52:06 -397.726266 0.0029 MDMin: 103 22:52:07 -397.726266 0.0029 MDMin: 104 22:52:07 -397.726266 0.0030 MDMin: 105 22:52:08 -397.726266 0.0030 MDMin: 106 22:52:09 -397.726266 0.0031 MDMin: 107 22:52:09 -397.726266 0.0032 MDMin: 108 22:52:10 -397.726266 0.0032 MDMin: 109 22:52:10 -397.726266 0.0032 MDMin: 110 22:52:11 -397.726267 0.0032 MDMin: 111 22:52:12 -397.726267 0.0033 MDMin: 112 22:52:12 -397.726267 0.0033 MDMin: 113 22:52:13 -397.726267 0.0033 MDMin: 114 22:52:13 -397.726267 0.0033 MDMin: 115 22:52:14 -397.726267 0.0033 MDMin: 116 22:52:14 -397.726267 0.0033 MDMin: 117 22:52:15 -397.726268 0.0032 MDMin: 118 22:52:15 -397.726267 0.0031 MDMin: 119 22:52:16 -397.726267 0.0031 MDMin: 120 22:52:16 -397.726267 0.0030 MDMin: 121 22:52:16 -397.726268 0.0030 MDMin: 122 22:52:17 -397.726268 0.0029 MDMin: 123 22:52:18 -397.726268 0.0029 MDMin: 124 22:52:18 -397.726268 0.0028 MDMin: 125 22:52:19 -397.726268 0.0028 MDMin: 126 22:52:19 -397.726268 0.0027 MDMin: 127 22:52:20 -397.726268 0.0026 MDMin: 128 22:52:20 -397.726268 0.0026 MDMin: 129 22:52:20 -397.726268 0.0025 MDMin: 130 22:52:21 -397.726268 0.0024 MDMin: 131 22:52:21 -397.726268 0.0023 MDMin: 132 22:52:22 -397.726268 0.0022 MDMin: 133 22:52:22 -397.726268 0.0021 MDMin: 134 22:52:23 -397.726268 0.0020 MDMin: 135 22:52:23 -397.726268 0.0019 MDMin: 136 22:52:24 -397.726268 0.0018 MDMin: 137 22:52:24 -397.726268 0.0018 MDMin: 138 22:52:25 -397.726268 0.0018 MDMin: 139 22:52:25 -397.726268 0.0019 MDMin: 140 22:52:26 -397.726268 0.0018 MDMin: 141 22:52:26 -397.726268 0.0019 MDMin: 142 22:52:27 -397.726268 0.0019 MDMin: 143 22:52:27 -397.726267 0.0019 MDMin: 144 22:52:28 -397.726267 0.0019 MDMin: 145 22:52:28 -397.726267 0.0019 MDMin: 146 22:52:29 -397.726267 0.0019 MDMin: 147 22:52:29 -397.726267 0.0019 MDMin: 148 22:52:30 -397.726267 0.0019 MDMin: 149 22:52:30 -397.726267 0.0019 MDMin: 150 22:52:31 -397.726267 0.0019 MDMin: 151 22:52:31 -397.726267 0.0019 MDMin: 152 22:52:32 -397.726267 0.0019 MDMin: 153 22:52:32 -397.726266 0.0019 MDMin: 154 22:52:33 -397.726266 0.0019 MDMin: 155 22:52:33 -397.726266 0.0019 MDMin: 156 22:52:34 -397.726266 0.0019 MDMin: 157 22:52:34 -397.726266 0.0019 MDMin: 158 22:52:35 -397.726266 0.0019 MDMin: 159 22:52:35 -397.726266 0.0019 MDMin: 160 22:52:36 -397.726265 0.0019 MDMin: 161 22:52:36 -397.726265 0.0019 MDMin: 162 22:52:37 -397.726265 0.0019 MDMin: 163 22:52:37 -397.726265 0.0019 MDMin: 164 22:52:38 -397.726264 0.0019 MDMin: 165 22:52:39 -397.726264 0.0020 MDMin: 166 22:52:39 -397.726264 0.0021 MDMin: 167 22:52:39 -397.726264 0.0022 MDMin: 168 22:52:40 -397.726263 0.0023 MDMin: 169 22:52:40 -397.726263 0.0024 MDMin: 170 22:52:41 -397.726262 0.0025 MDMin: 171 22:52:41 -397.726262 0.0025 MDMin: 172 22:52:42 -397.726262 0.0026 MDMin: 173 22:52:42 -397.726262 0.0027 MDMin: 174 22:52:43 -397.726262 0.0027 MDMin: 175 22:52:43 -397.726262 0.0028 MDMin: 176 22:52:44 -397.726262 0.0028 MDMin: 177 22:52:44 -397.726261 0.0029 MDMin: 178 22:52:45 -397.726261 0.0030 MDMin: 179 22:52:45 -397.726261 0.0030 MDMin: 180 22:52:46 -397.726261 0.0031 MDMin: 181 22:52:46 -397.726260 0.0032 MDMin: 182 22:52:46 -397.726260 0.0032 MDMin: 183 22:52:47 -397.726260 0.0033 MDMin: 184 22:52:47 -397.726260 0.0034 MDMin: 185 22:52:48 -397.726259 0.0034 MDMin: 186 22:52:48 -397.726259 0.0035 MDMin: 187 22:52:49 -397.726259 0.0035 MDMin: 188 22:52:49 -397.726259 0.0036 MDMin: 189 22:52:49 -397.726258 0.0036 MDMin: 190 22:52:50 -397.726258 0.0037 MDMin: 191 22:52:50 -397.726258 0.0037 MDMin: 192 22:52:51 -397.726258 0.0037 MDMin: 193 22:52:51 -397.726258 0.0037 MDMin: 194 22:52:52 -397.726257 0.0037 MDMin: 195 22:52:52 -397.726257 0.0037 MDMin: 196 22:52:53 -397.726257 0.0037 MDMin: 197 22:52:53 -397.726257 0.0037 MDMin: 198 22:52:53 -397.726257 0.0037 MDMin: 199 22:52:54 -397.726257 0.0036 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 397.726097 Iterations: 15 Function evaluations: 30 Formation Energy: 0.471452453058 Migration Energy: 0.00740544076848 Calculating Size 7 ... Step Time Energy fmax MDMin: 0 22:53:02 -632.268723 0.1414 MDMin: 1 22:53:03 -632.271571 0.1384 MDMin: 2 22:53:04 -632.279683 0.1297 MDMin: 3 22:53:04 -632.291850 0.1161 MDMin: 4 22:53:05 -632.306388 0.0986 MDMin: 5 22:53:06 -632.321550 0.0789 MDMin: 6 22:53:06 -632.335951 0.0598 MDMin: 7 22:53:07 -632.348855 0.0428 MDMin: 8 22:53:08 -632.360068 0.0332 MDMin: 9 22:53:08 -632.369718 0.0257 MDMin: 10 22:53:09 -632.377861 0.0212 MDMin: 11 22:53:09 -632.384597 0.0169 MDMin: 12 22:53:10 -632.389992 0.0132 MDMin: 13 22:53:10 -632.394136 0.0103 MDMin: 14 22:53:11 -632.397178 0.0082 MDMin: 15 22:53:12 -632.399278 0.0070 MDMin: 16 22:53:12 -632.400577 0.0064 MDMin: 17 22:53:13 -632.400232 0.0085 MDMin: 18 22:53:14 -632.400362 0.0081 MDMin: 19 22:53:14 -632.400600 0.0072 MDMin: 20 22:53:15 -632.400884 0.0067 MDMin: 21 22:53:16 -632.401146 0.0064 MDMin: 22 22:53:16 -632.401331 0.0062 MDMin: 23 22:53:17 -632.401433 0.0060 MDMin: 24 22:53:18 -632.401490 0.0059 MDMin: 25 22:53:19 -632.401542 0.0058 MDMin: 26 22:53:20 -632.401594 0.0058 MDMin: 27 22:53:20 -632.401647 0.0058 MDMin: 28 22:53:21 -632.401699 0.0058 MDMin: 29 22:53:22 -632.401751 0.0057 MDMin: 30 22:53:22 -632.401800 0.0058 MDMin: 31 22:53:23 -632.401849 0.0058 MDMin: 32 22:53:24 -632.401895 0.0057 MDMin: 33 22:53:25 -632.401939 0.0057 MDMin: 34 22:53:26 -632.401980 0.0057 MDMin: 35 22:53:27 -632.402018 0.0057 MDMin: 36 22:53:27 -632.402053 0.0056 MDMin: 37 22:53:28 -632.402086 0.0056 MDMin: 38 22:53:28 -632.402115 0.0056 MDMin: 39 22:53:29 -632.402141 0.0055 MDMin: 40 22:53:30 -632.402164 0.0055 MDMin: 41 22:53:30 -632.402185 0.0055 MDMin: 42 22:53:31 -632.402203 0.0054 MDMin: 43 22:53:32 -632.402219 0.0053 MDMin: 44 22:53:32 -632.402233 0.0053 MDMin: 45 22:53:33 -632.402244 0.0051 MDMin: 46 22:53:33 -632.402252 0.0052 MDMin: 47 22:53:34 -632.402250 0.0046 MDMin: 48 22:53:35 -632.402258 0.0052 MDMin: 49 22:53:35 -632.402269 0.0048 MDMin: 50 22:53:36 -632.402271 0.0048 MDMin: 51 22:53:37 -632.402273 0.0048 MDMin: 52 22:53:37 -632.402275 0.0047 MDMin: 53 22:53:38 -632.402277 0.0047 MDMin: 54 22:53:39 -632.402279 0.0046 MDMin: 55 22:53:40 -632.402281 0.0045 MDMin: 56 22:53:40 -632.402283 0.0045 MDMin: 57 22:53:41 -632.402285 0.0044 MDMin: 58 22:53:42 -632.402287 0.0043 MDMin: 59 22:53:42 -632.402289 0.0042 MDMin: 60 22:53:43 -632.402290 0.0041 MDMin: 61 22:53:44 -632.402292 0.0040 MDMin: 62 22:53:45 -632.402294 0.0039 MDMin: 63 22:53:45 -632.402296 0.0037 MDMin: 64 22:53:46 -632.402297 0.0036 MDMin: 65 22:53:47 -632.402299 0.0035 MDMin: 66 22:53:47 -632.402300 0.0035 MDMin: 67 22:53:48 -632.402302 0.0034 MDMin: 68 22:53:48 -632.402303 0.0034 MDMin: 69 22:53:49 -632.402303 0.0033 MDMin: 70 22:53:50 -632.402300 0.0034 MDMin: 71 22:53:50 -632.402298 0.0032 MDMin: 72 22:53:51 -632.402306 0.0033 MDMin: 73 22:53:52 -632.402307 0.0032 MDMin: 74 22:53:53 -632.402308 0.0032 MDMin: 75 22:53:54 -632.402308 0.0032 MDMin: 76 22:53:54 -632.402309 0.0033 MDMin: 77 22:53:55 -632.402309 0.0032 MDMin: 78 22:53:56 -632.402310 0.0032 MDMin: 79 22:53:57 -632.402310 0.0031 MDMin: 80 22:53:58 -632.402311 0.0031 MDMin: 81 22:53:59 -632.402311 0.0031 MDMin: 82 22:53:59 -632.402312 0.0030 MDMin: 83 22:54:00 -632.402312 0.0030 MDMin: 84 22:54:01 -632.402313 0.0030 MDMin: 85 22:54:02 -632.402313 0.0029 MDMin: 86 22:54:02 -632.402314 0.0029 MDMin: 87 22:54:03 -632.402314 0.0028 MDMin: 88 22:54:03 -632.402315 0.0028 MDMin: 89 22:54:04 -632.402315 0.0028 MDMin: 90 22:54:04 -632.402316 0.0027 MDMin: 91 22:54:05 -632.402316 0.0026 MDMin: 92 22:54:06 -632.402317 0.0026 MDMin: 93 22:54:06 -632.402317 0.0025 MDMin: 94 22:54:07 -632.402318 0.0026 MDMin: 95 22:54:08 -632.402317 0.0027 MDMin: 96 22:54:09 -632.402317 0.0028 MDMin: 97 22:54:09 -632.402318 0.0028 MDMin: 98 22:54:10 -632.402319 0.0028 MDMin: 99 22:54:11 -632.402320 0.0029 MDMin: 100 22:54:11 -632.402320 0.0029 MDMin: 101 22:54:12 -632.402320 0.0030 MDMin: 102 22:54:13 -632.402320 0.0030 MDMin: 103 22:54:13 -632.402320 0.0031 MDMin: 104 22:54:14 -632.402320 0.0031 MDMin: 105 22:54:15 -632.402321 0.0031 MDMin: 106 22:54:16 -632.402321 0.0031 MDMin: 107 22:54:16 -632.402321 0.0032 MDMin: 108 22:54:17 -632.402321 0.0032 MDMin: 109 22:54:18 -632.402322 0.0032 MDMin: 110 22:54:19 -632.402322 0.0032 MDMin: 111 22:54:19 -632.402322 0.0032 MDMin: 112 22:54:20 -632.402322 0.0032 MDMin: 113 22:54:21 -632.402323 0.0032 MDMin: 114 22:54:21 -632.402322 0.0032 MDMin: 115 22:54:22 -632.402323 0.0031 MDMin: 116 22:54:23 -632.402322 0.0031 MDMin: 117 22:54:23 -632.402323 0.0029 MDMin: 118 22:54:24 -632.402322 0.0029 MDMin: 119 22:54:25 -632.402322 0.0028 MDMin: 120 22:54:26 -632.402323 0.0028 MDMin: 121 22:54:26 -632.402324 0.0027 MDMin: 122 22:54:27 -632.402324 0.0027 MDMin: 123 22:54:28 -632.402324 0.0026 MDMin: 124 22:54:28 -632.402324 0.0026 MDMin: 125 22:54:29 -632.402324 0.0025 MDMin: 126 22:54:30 -632.402324 0.0024 MDMin: 127 22:54:30 -632.402324 0.0024 MDMin: 128 22:54:31 -632.402324 0.0023 MDMin: 129 22:54:32 -632.402324 0.0022 MDMin: 130 22:54:33 -632.402324 0.0021 MDMin: 131 22:54:33 -632.402324 0.0020 MDMin: 132 22:54:34 -632.402324 0.0019 MDMin: 133 22:54:35 -632.402324 0.0019 MDMin: 134 22:54:36 -632.402324 0.0019 MDMin: 135 22:54:36 -632.402324 0.0019 MDMin: 136 22:54:37 -632.402324 0.0019 MDMin: 137 22:54:38 -632.402324 0.0019 MDMin: 138 22:54:38 -632.402324 0.0019 MDMin: 139 22:54:39 -632.402324 0.0019 MDMin: 140 22:54:40 -632.402323 0.0019 MDMin: 141 22:54:40 -632.402323 0.0019 MDMin: 142 22:54:41 -632.402323 0.0019 MDMin: 143 22:54:42 -632.402323 0.0019 MDMin: 144 22:54:42 -632.402323 0.0019 MDMin: 145 22:54:43 -632.402323 0.0019 MDMin: 146 22:54:43 -632.402323 0.0019 MDMin: 147 22:54:44 -632.402323 0.0019 MDMin: 148 22:54:44 -632.402323 0.0019 MDMin: 149 22:54:45 -632.402323 0.0019 MDMin: 150 22:54:46 -632.402323 0.0019 MDMin: 151 22:54:46 -632.402322 0.0020 MDMin: 152 22:54:47 -632.402322 0.0019 MDMin: 153 22:54:48 -632.402322 0.0019 MDMin: 154 22:54:48 -632.402322 0.0019 MDMin: 155 22:54:49 -632.402322 0.0019 MDMin: 156 22:54:50 -632.402322 0.0019 MDMin: 157 22:54:50 -632.402321 0.0019 MDMin: 158 22:54:51 -632.402321 0.0019 MDMin: 159 22:54:52 -632.402321 0.0019 MDMin: 160 22:54:52 -632.402321 0.0019 MDMin: 161 22:54:53 -632.402320 0.0019 MDMin: 162 22:54:54 -632.402320 0.0020 MDMin: 163 22:54:55 -632.402320 0.0021 MDMin: 164 22:54:55 -632.402320 0.0022 MDMin: 165 22:54:56 -632.402319 0.0023 MDMin: 166 22:54:57 -632.402319 0.0024 MDMin: 167 22:54:57 -632.402319 0.0024 MDMin: 168 22:54:58 -632.402319 0.0025 MDMin: 169 22:54:59 -632.402319 0.0026 MDMin: 170 22:54:59 -632.402319 0.0026 MDMin: 171 22:55:00 -632.402318 0.0027 MDMin: 172 22:55:00 -632.402318 0.0027 MDMin: 173 22:55:01 -632.402318 0.0028 MDMin: 174 22:55:01 -632.402318 0.0028 MDMin: 175 22:55:02 -632.402318 0.0029 MDMin: 176 22:55:02 -632.402317 0.0030 MDMin: 177 22:55:03 -632.402317 0.0030 MDMin: 178 22:55:04 -632.402317 0.0031 MDMin: 179 22:55:04 -632.402317 0.0031 MDMin: 180 22:55:05 -632.402316 0.0032 MDMin: 181 22:55:05 -632.402316 0.0033 MDMin: 182 22:55:06 -632.402316 0.0033 MDMin: 183 22:55:06 -632.402316 0.0034 MDMin: 184 22:55:07 -632.402315 0.0034 MDMin: 185 22:55:08 -632.402316 0.0035 MDMin: 186 22:55:08 -632.402315 0.0036 MDMin: 187 22:55:09 -632.402315 0.0037 MDMin: 188 22:55:10 -632.402314 0.0036 MDMin: 189 22:55:10 -632.402315 0.0037 MDMin: 190 22:55:11 -632.402314 0.0037 MDMin: 191 22:55:12 -632.402314 0.0037 MDMin: 192 22:55:12 -632.402314 0.0037 MDMin: 193 22:55:13 -632.402314 0.0037 MDMin: 194 22:55:14 -632.402314 0.0037 MDMin: 195 22:55:14 -632.402314 0.0037 MDMin: 196 22:55:15 -632.402313 0.0037 MDMin: 197 22:55:15 -632.402313 0.0037 MDMin: 198 22:55:16 -632.402313 0.0036 MDMin: 199 22:55:16 -632.402313 0.0036 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 632.402162 Iterations: 15 Function evaluations: 30 Formation Energy: 0.468954553306 Migration Energy: 0.0068290314357 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [5, 0.008117580771255462, 0.4770063254759691] [6, 0.007405440768479821, 0.4714524530583617] [7, 0.006829031435700017, 0.46895455330638924] [Extrapolation] Fitting w/ 2 points, including orders [0, 3] Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [0.008117580771255462, 0.007405440768479821] Fitting Results: (array([0.00642723, 0.21129429]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fit with Size: [6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.00462963] [1. 0.00291545]] Data for Fitting: [0.007405440768479821, 0.006829031435700017] Fitting Results: (array([0.00584868, 0.33625996]), array([], dtype=float64), 2, array([1.41422363e+00, 1.21209807e-03])) Fitting w/ 3 points, including orders [0, 3] Fit with Size: [5 6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963] [1. 0.00291545]] Data for Fitting: [0.008117580771255462, 0.007405440768479821, 0.006829031435700017] Fitting Results: (array([0.00616787, 0.24756732]), array([1.29824959e-08]), 2, array([1.73207406, 0.00365829])) Fitting w/ 2 points, including orders [0, 3] Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [0.4770063254759691, 0.4714524530583617] Fitting Results: (array([0.46382351, 1.64785226]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fit with Size: [6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.00462963] [1. 0.00291545]] Data for Fitting: [0.4714524530583617, 0.46895455330638924] Fitting Results: (array([0.46470616, 1.45719997]), array([], dtype=float64), 2, array([1.41422363e+00, 1.21209807e-03])) Fitting w/ 3 points, including orders [0, 3] Fit with Size: [5 6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963] [1. 0.00291545]] Data for Fitting: [0.4770063254759691, 0.4714524530583617, 0.46895455330638924] Fitting Results: (array([0.4642192 , 1.59251276]), array([3.02176546e-08]), 2, array([1.73207406, 0.00365829])) Vacancy Migration Energy: [0.005848681704357993, 0.00034062200006462686] Vacancy Formation Energy: [0.4647061568778378, 0.0004941703235307982] FIRE Uncertainty: 8.4109566842e-05 [Final Results] [ { "property-id" "tag:staff@noreply.openkim.org,2015-09-16:property/monovacancy-neutral-migration-energy-crystal-npt" "instance-id" 1 "vacancy-migration-energy" { "source-value" 0.005848681704357993 "source-unit" "eV" "source-std-uncert-value" 0.00034062200006462686 } "host-missing-atom-start" { "source-value" 1 } "host-missing-atom-end" { "source-value" 1 } "host-cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "host-short-name" { "source-value" [ "bcc" ] } "host-a" { "source-value" 5.22235118598 "source-unit" "angstrom" } "host-b" { "source-value" 5.22235118598 "source-unit" "angstrom" } "host-c" { "source-value" 5.22235118598 "source-unit" "angstrom" } "host-alpha" { "source-value" 90.0 "source-unit" "degree" } "host-beta" { "source-value" 90.0 "source-unit" "degree" } "host-gamma" { "source-value" 90.0 "source-unit" "degree" } "host-space-group" { "source-value" "Im-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "K" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxed-formation-potential-energy-crystal-npt" "instance-id" 2 "relaxed-formation-potential-energy" { "source-value" 0.4647061568778378 "source-unit" "eV" "source-std-uncert-value" 0.0004941703235307982 } "host-removed-atom" { "source-value" 1 } "host-cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "host-short-name" { "source-value" [ "bcc" ] } "host-a" { "source-value" 5.22235118598 "source-unit" "angstrom" } "host-b" { "source-value" 5.22235118598 "source-unit" "angstrom" } "host-c" { "source-value" 5.22235118598 "source-unit" "angstrom" } "host-alpha" { "source-value" 90.0 "source-unit" "degree" } "host-beta" { "source-value" 90.0 "source-unit" "degree" } "host-gamma" { "source-value" 90.0 "source-unit" "degree" } "host-space-group" { "source-value" "Im-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "K" ] } "reservoir-cohesive-potential-energy" { "source-value" -1.847818818254438 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "bcc" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 5.22235118598 "source-unit" "angstrom" } "reservoir-b" { "source-value" 5.22235118598 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.22235118598 "source-unit" "angstrom" } "reservoir-alpha" { "source-value" 90.0 "source-unit" "degree" } "reservoir-beta" { "source-value" 90.0 "source-unit" "degree" } "reservoir-gamma" { "source-value" 90.0 "source-unit" "degree" } "reservoir-space-group" { "source-value" "Im-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "K" ] } } ]